N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide

C22H27N3O7S — CID 133230564

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NC(C)c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C22H27N3O7S/c1-15-6-8-18(25(27)28)14-19(15)24(33(3,29)30)10-4-5-22(26)23-16(2)17-7-9-20-21(13-17)32-12-11-31-20/h6-9,13-14,16H,4-5,10-12H2,1-3H3,(H,23,26)
InChIKeyGLJWWCVZGBXCAA-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.10
Rot. Bonds9

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide (PubChem CID 133230564) has the molecular formula C22H27N3O7S and a molecular weight of 477.54 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
PubChem CID133230564
Molecular FormulaC22H27N3O7S
Molecular Weight477.54 g/mol
Exact Mass477.16
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NC(C)c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C22H27N3O7S/c1-15-6-8-18(25(27)28)14-19(15)24(33(3,29)30)10-4-5-22(26)23-16(2)17-7-9-20-21(13-17)32-12-11-31-20/h6-9,13-14,16H,4-5,10-12H2,1-3H3,(H,23,26)
InChIKeyGLJWWCVZGBXCAA-UHFFFAOYSA-N
XLogP3.10
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide
CID 125063442
N-[1-(4-fluorophenyl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132671348
4-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190928
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125064049
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 133165116
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 133230550
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133230308
N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide
CID 125083696
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
CID 92685083
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 133165481
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 133164984
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 125064538

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide (CID 133230564) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide is Cc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NC(C)c1ccc2c(c1)OCCO2)S(C)(=O)=O.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide?
The InChIKey is GLJWWCVZGBXCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O7S/c1-15-6-8-18(25(27)28)14-19(15)24(33(3,29)30)10-4-5-22(26)23-16(2)17-7-9-20-21(13-17)32-12-11-31-20/h6-9,13-14,16H,4-5,10-12H2,1-3H3,(H,23,26).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide has a molecular weight of 477.54 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide is sourced from PubChem (CID 133230564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).